mp2 - Online in the Cloud

PROGRAM:

NAME

mp2 - Moller-Plesset Perburbation Theory

DESCRIPTION

The module determines the second-order Moller-Plesset energy and one-particle density
matrix (OPDM) for RHF, UHF, and ROHF (using semicanonical orbitals) references. Frozen
orbitals can be used when computing the energy but not the OPDM.

REFERENCES

Original Moller-Plesset paper:

1. C. Moller and M. S. Plesset, "Note on an Approximation Treatment for Many-Electron
Systems," Phys. Rev. 46, 618 (1934).

Open-Shell Perturbation Theory

1. T. D. Crawford, H. F. Schaefer, and T. J. Lee, "On the energy invariance of open-
shell perturbation theory with respect to unitary transformations of molecular
orbitals," J. Chem. Phys. 105, 1060 (1996).

MP(2) Gradient Theory:

1. M. Frisch, M. Head-Gordon, and J. Pople, "A Direct MP2 Gradient Method," Chem.
Phys. Lett. 166, 275 (1990).

2. I. Nielsen, "A new direct MP2 gradient algorithm with implementation on a massively
parallel computer," Chem. Phys. Lett. 255, 210 (1996).

INPUT FORMAT

Input for this program is read from the file input.dat. The following keywords are valid:

WFN = string
Specifies the type of wave function desired. The only valid entry at the present is
MP2. There is no default.

REFERENCE = string
Specifies the type of orbitals used for the single-determinant reference function.
Valid entries include RHF, UHF, and ROHF. There is no default.

PRINT = integer
Determines the verbosity of the output. A value of 0 (the default) specifies
minimal printing.

CACHETYPE= string
Selects the priority type for maintaining the automatic memory cache used by the
DPD codes. (See libdpd.html for further details.) A value of LOW (the default)
selects a "low priority" scheme in which the deletion of items from the cache is
based on pre-programmed priorities. A value of LRU selects a "least recently used"
scheme in which the oldest item in the cache will be the first one deleted.

CACHELEV= integer
Selects the level of automatic cacheing desired in the storage of various
amplitudes, integrals, and intermediates in the coupled cluster procedure. A value
of 0 retains no quantities in cache, while a level of 6 attempts to store all
quantities in cache. For particularly large calculations, a value of 0 may help
with certain types of memory problems. The default is 2, which means that all
four-index quantites with up to two virtual-orbital indices (e.g., <ij|ab>
integrals) may be held in the cache.

OPDM = boolean
If TRUE calculate the one-particle density matrix and make OPDM_WRITE default to
TRUE. The default value of OPDM is FALSE.

OPDM_WRITE = boolean
Flag for whether or not to write the one-particle density matrix to disk.

OPDM_PRINT = boolean
Flag for whether or not to print the one-particle density matrix.

10 August, 2003 mp2(1)

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